2,6-diethyl 3,7-dihydroxy-1,5-dihydro-s-indacene-2,6-dicarboxylate

• ChemBase ID: 188452
• Molecular Formular: C18H18O6
• Molecular Mass: 330.33192
• Monoisotopic Mass: 330.1103383
• SMILES: C1(=C(c2c(C1)cc1C(=C(Cc1c2)C(=O)OCC)O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(O)c2c(C1)cc1c(c2)CC(=C1O)C(=O)OCC
• InChI: InChI=1S/C18H18O6/c1-3-23-17(21)13-7-9-5-12-10(6-11(9)15(13)19)8-14(16(12)20)18(22)24-4-2/h5-6,19-20H,3-4,7-8H2,1-2H3
• InChIKey: UHIJYWODUQXHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diethyl 3,7-dihydroxy-1,5-dihydro-s-indacene-2,6-dicarboxylate
• IUPAC Traditional name: 2,6-diethyl 1,5-dihydroxy-3,7-dihydro-s-indacene-2,6-dicarboxylate

Database IDs

• PubChem SID: 164244362
• PubChem CID: 54686426

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 6.4717727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2206533
• LogD (pH = 7.4): 0.9754197
• Log P: 2.2652583
• Molar Refractivity: 88.872 cm^3
• Polarizability: 33.419147 Å^3
• Polar Surface Area: 93.06 Å^2

PROPERTIES

Product Information

• Description: Keto-enole Tautomers 1:1:5
• Classification: Rare Derivatives of Natural Compounds